1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C29H25F4N7O4S — CID 58861816

IUPAC1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)nn(C)c3n2)c1
InChIInChI=1S/C29H25F4N7O4S/c1-4-45(42,43)19-10-12-24(44-3)23(14-19)36-27-34-15-20-25(39-40(2)26(20)38-27)16-5-8-18(9-6-16)35-28(41)37-22-13-17(29(31,32)33)7-11-21(22)30/h5-15H,4H2,1-3H3,(H,34,36,38)(H2,35,37,41)
InChIKeyYSDMHHZVDPQYOT-UHFFFAOYSA-N
MW643.62 g/mol
LogP6.38
Rot. Bonds8

About 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 58861816) has the molecular formula C29H25F4N7O4S and a molecular weight of 643.62 g/mol. Its IUPAC name is 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID58861816
Molecular FormulaC29H25F4N7O4S
Molecular Weight643.62 g/mol
Exact Mass643.16
IUPAC Name1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)nn(C)c3n2)c1
InChIInChI=1S/C29H25F4N7O4S/c1-4-45(42,43)19-10-12-24(44-3)23(14-19)36-27-34-15-20-25(39-40(2)26(20)38-27)16-5-8-18(9-6-16)35-28(41)37-22-13-17(29(31,32)33)7-11-21(22)30/h5-15H,4H2,1-3H3,(H,34,36,38)(H2,35,37,41)
InChIKeyYSDMHHZVDPQYOT-UHFFFAOYSA-N
XLogP6.38
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.62
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Empesertib
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Sdccggsk-0000079.P001
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2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10296887
2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 66574857
(2S)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
CID 124672819
US9663510, Example 01.03
CID 71599642
N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
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2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanamide
CID 156016456
4-methoxy-N-[3-[[[1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 76311164
1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine
CID 122195478
1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 172456508
1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 172470641

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 58861816) is 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)nn(C)c3n2)c1.
What is the InChIKey of 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is YSDMHHZVDPQYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O4S/c1-4-45(42,43)19-10-12-24(44-3)23(14-19)36-27-34-15-20-25(39-40(2)26(20)38-27)16-5-8-18(9-6-16)35-28(41)37-22-13-17(29(31,32)33)7-11-21(22)30/h5-15H,4H2,1-3H3,(H,34,36,38)(H2,35,37,41).
What are the key properties of 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 643.62 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(5-ethylsulfonyl-2-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58861816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).